ITCMDBv1
IngredientID 36748

Withanolide a

C28H38O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Reference: 1Target: 2Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36748
Core Entity Id
44042
Source Entity Count
1
Preferred Name
Withanolide a
Name En
Pubchem Id
11294368
Smiles Canonical
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
Molecular Formula
C28H38O6
Molecular Weight
470.6060
Inchikey
DXWHOKCXBGLTMQ-SFQAJKIESA-N
Inchi
InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C
Cas Id
32911-62-9
Ob Score
Mol Logp
3.4954
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.4740
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Withanolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Withanolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Withanolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
withanolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5alpha,6alpha,7alpha,22R)-5,20-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,6alpha,7alpha,22R)-5,20-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
32911-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
32911-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70461487
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70461487
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V903234S8G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V903234S8G
Role
alias
Source
itcmdb_public
Preferred
No
Name
V903234S8G
Role
alias
Source
HERB_v2
Preferred
No
Name
V903234S8G
Role
alias
Source
itcmdb_public
Preferred
No
Name
WITHANOLIDE A [USP-RS]
Role
alias
Source
itcmdb_public
Preferred
No
Name
WITHANOLIDE A [USP-RS]
Role
alias
Source
HERB_v2
Preferred
No
Name
WITHANOLIDE A(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
WITHANOLIDE A(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
Withanolide A, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Withanolide A, (+)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one(5alpha,6alpha,7alpha,22R)-5,20-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione32911-62-9DTXSID70461487UNII-V903234S8GV903234S8GWITHANOLIDE A [USP-RS]WITHANOLIDE A(P)Withanolide A, (+)-

Cross References

Trusted external identifiers retained for this final record.

Cas
32911-62-9
Herb
HBIN048308
Npass
NPC170538
Tcmid
22686
Tcm Id
113
Pub Chem
11294368
Tcmbank
TCMBANKIN044704
Etcm Ingredient
Withanolide A
Itcmdb Generated
ITX-INGREDIENT-4FDAD5C5C0F6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
Mol Wt
470.6060000000002
Cas Id
32911-62-9
Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
Mol Log P
3.495400000000003
In Ch Ikey
DXWHOKCXBGLTMQ-SFQAJKIESA-N
Mol2 Path
/TCM_database/2007_3d_all/22702.mol2
Reference
660, 4198, 5329
Num Hdonors
2
Drug Likeness
0.474
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
Herb Alias Names
32911-62-9WITHANOLIDE A(P)Withanolide A, (+)-UNII-V903234S8GV903234S8G(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-oneWITHANOLIDE A [USP-RS]DTXSID70461487(5alpha,6alpha,7alpha,22R)-5,20-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
Molecular Weight
470.270
Molecular Weight
470.6
Molecular Formula
C28H38O6
Molecular Formula
C28H38O6
Molecular Formula
C28H38O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.765
Quantitative Estimate Of Drug Likeness（Qed）
0.364